ethyl 4-{6-[4-(1H-pyrazol-1-yl)benzoyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate

• ChemBase编号: 469878
• 分子式: C26H33N5O4
• 平均质量: 479.57132
• 单一同位素质量: 479.25325456
• SMILES: C12(C(C1)C(=O)NC1CCN(C(=O)OCC)CC1)CCN(C(=O)c1ccc(n3nccc3)cc1)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)C(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C26H33N5O4/c1-2-35-25(34)30-14-8-20(9-15-30)28-23(32)22-18-26(22)10-16-29(17-11-26)24(33)19-4-6-21(7-5-19)31-13-3-12-27-31/h3-7,12-13,20,22H,2,8-11,14-18H2,1H3,(H,28,32)
• InChIKey: DSGFPIPVXUOFEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{6-[4-(1H-pyrazol-1-yl)benzoyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{6-[4-(pyrazol-1-yl)benzoyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate
• 别名: ethyl 4-[({6-[4-(1H-pyrazol-1-yl)benzoyl]-6-azaspiro[2.5]oct-1-yl}carbonyl)amino]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.341957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1999822
• LogD (pH = 7.4): 1.20004
• Log P: 1.2000407
• 摩尔折射率: 131.7083 cm^3
• 极化性: 50.64969 Å^3
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.07
• LOG S: -6.95
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 4